[QE-users] ERROR: Compiling under Intel oneAPI

[chamaran at uom.lk]

Dear Paolo,

Thank you very much for the advice. Compilation went smooth after the istallation of m4.

Everybody, please read https://gitlab.com/QEF/q-e/-/wikis/home (https://gitlab.com/QEF/q-e/-/wikis/home) before comiling QE, you will
probably save a lot of time.

Thank you, Best regards.

Chamara

November 20, 2022 10:27 PM, "Paolo Giannozzi" <paolo.giannozzi at uniud.it (mailto:paolo.giannozzi at uniud.it)> wrote:
 It's explained here: https://gitlab.com/QEF/q-e/-/wikis/home (https://gitlab.com/QEF/q-e/-/wikis/home)
but since nobody seems to read that page, let me issue a
NOTICE TO EVERYBODY:
IN ORDER TO COMPILE QE v.7.1, THE "m4" UTILITY IS NEEDED

Paolo

On 20/11/2022 12:04, chamaran at uom.lk (mailto:chamaran at uom.lk) wrote:
 You don't often get email from chamaran at uom.lk (mailto:chamaran at uom.lk). Learn why this is > important
<https://aka.ms/LearnAboutSenderIdentification (https://aka.ms/LearnAboutSenderIdentification)>

Hello everyone,
I tried to compile Quantum ESPRESSO using the Intel compilers and the > MKL libraries. But it went
sideways with an error as follows,
/home/chamara/qe-7.1//UtilXlib -I/home/chamara/qe-7.1//MBD > -I/home/chamara/qe-7.1//KS_Solvers
-I/home/chamara/qe-7.1//FoX/finclude > -c fox_init_module.f90
fox_init_module.f90(6): error #7002: Error in opening the compiled > module file. Check INCLUDE
paths. [M_COMMON_IO]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
----^
fox_init_module.f90(6): error #6580: Name in only-list does not exist or > is not accessible.
[SETUP_IO]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
-----------------------^
fox_init_module.f90(6): error #6580: Name in only-list does not exist or > is not accessible.
[IO_ERR]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
---------------------------------^
fox_init_module.f90(6): error #6580: Name in only-list does not exist or > is not accessible.
[IO_EOR]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
-----------------------------------------^
fox_init_module.f90(6): error #6580: Name in only-list does not exist or > is not accessible.
[IO_EOF]
USE m_common_io, ONLY: setup_io, io_err, io_eor, io_eof
-------------------------------------------------^
fox_init_module.f90(17): error #6406: Conflicting attributes or multiple > declaration of name.
[SETUP_IO]
call setup_io()
--------------^
fox_init_module.f90(18): error #6406: Conflicting attributes or multiple > declaration of name.
[IO_ERR]
errcodes(1) = io_err
-----------------------^
fox_init_module.f90(19): error #6406: Conflicting attributes or multiple > declaration of name.
[IO_EOR]
errcodes(2) = io_eor
-----------------------^
fox_init_module.f90(20): error #6406: Conflicting attributes or multiple > declaration of name.
[IO_EOF]
errcodes(3) = io_eof
-----------------------^
fox_init_module.f90(24): error #6406: Conflicting attributes or multiple > declaration of name.
[SETUP_IO]
CALL setup_io(ERR_CODE = errcodes(1), EOR_CODE = errcodes(2), EOF_CODE = > errcodes(3))
-----------^
compilation aborted for fox_init_module.f90 (code 1)
make[1]: *** [../make.inc:16: fox_init_module.o] Error 1
make[1]: Leaving directory '/home/chamara/qe-7.1/Modules'
make: *** [Makefile:194: mods] Error 1/
What I did was as follows,
1. Started with a fresh Ubuntu distro in windows 10 wsl.
2. Download and install the Intel oneAPI Base and HCP toolkits.
3. source the setvars.sh script by Intel to set the environment variables.
4. Extract the Quantum ESPRESSO 7.1 source code.
5. Custom configure QE by executing the configure file (./configure
MPIF90=mpiifort CC=mpiicc F90=ifort F77=mpiifort -enable-parallel).
6. Edit the make.inc by setting the "BLAS_LIBS=", "LAPACK_LIBS=",
"SCALAPACK_LIBS=", and "FFT_LIBS=" to "-L${MKLROOT}/lib/intel64
-lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
-lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl" as given by Intel link
line advisor.
7. Edit the make.inc by setting the "MPI_LIBS=" to
"-L/opt/intel/oneapi/mpi/2021.7.1/lib -lmpi".
8. Compiling QE by make pw.
I can't figure out the problem here and would appreciate the view from > an expert on the matter. I
have attached the config.log as a separate files.
Thank you, Best regards.
Chamara Somarathna,
Research scholar,
University of Moratuwa,
Sri Lanka. 

_______________________________________________The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
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and economic cooperation amongst peoples
_______________________________________________
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-- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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